| 0 |
 |
[1.0] |
 |
C[S@@](=O)c1ccc(-c2nc(-c3ccnnc3)c(-c3ccc(F)cc3)[nH]2)cc1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.805595 |
| 1 |
 |
[0.9631067961165048] |
 |
Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.800810 |
| 2 |
 |
[0.9525316455696202] |
 |
C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.858060 |
| 3 |
 |
[0.9335142469470827] |
 |
Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 |
0.648843 |
2.528773 |
3.556390 |
4 |
0.786036 |
| 4 |
 |
[0.9122098890010091] |
 |
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 5 |
 |
[0.9105760963026656] |
 |
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 6 |
 |
[0.9077901430842608] |
 |
C[S@@](=O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc1 |
0.693247 |
2.498708 |
3.629723 |
4 |
0.800488 |
| 7 |
 |
[0.9036742800397219] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 8 |
 |
[0.8751418842224744] |
 |
N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.832190 |
| 9 |
|
[0.8751418842224744] |
|
N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.832190 |
| 10 |
 |
[0.8729729729729729] |
|
Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.800810 |
| 11 |
 |
[0.8715313463514902] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 12 |
 |
[0.864314789687924] |
|
Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 |
0.648843 |
2.528773 |
3.556390 |
4 |
0.786036 |
| 13 |
 |
[0.8641975308641975] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 14 |
 |
[0.8505747126436781] |
 |
C[C@@H](C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1 |
0.789802 |
3.119093 |
1.773532 |
4 |
0.800611 |
| 15 |
 |
[0.8269230769230769] |
 |
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 16 |
 |
[0.8228460793804453] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 17 |
 |
[0.8197725284339458] |
|
Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.800810 |
| 18 |
 |
[0.812254516889238] |
 |
CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(C)n2)c1 |
0.511693 |
2.495788 |
5.669147 |
5 |
0.771803 |
| 19 |
 |
[0.8091743119266055] |
 |
Clc1cccc(Nc2ncnc3c2cnn3C[C@@H](C)c2ccccc2F)c1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.793690 |
| 20 |
 |
[0.8091743119266055] |
|
Clc1cccc(Nc2ncnc3c2cnn3C[C@@H](C)c2ccccc2F)c1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.793690 |
| 21 |
 |
[0.8064257028112449] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 22 |
 |
[0.8047464940668824] |
|
N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.832190 |
| 23 |
 |
[0.8011527377521613] |
|
C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.858060 |
| 24 |
 |
[0.7972251867662753] |
|
N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.832190 |
| 25 |
 |
[0.7824267782426778] |
|
N#CN1CCN(c2nc(Nc3ccc(Cl)cc3)c3nc[nH]c3n2)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.832190 |
| 26 |
 |
[0.779707495429616] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 27 |
 |
[0.7676282051282052] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 28 |
 |
[0.7672493100275989] |
 |
Cc1ccn(-c2ccc(C(C)(F)F)cc2)c(=O)c1-c1ccc2cc(O)ncc2c1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.781500 |
| 29 |
 |
[0.764642082429501] |
 |
c1ccc(-c2cccc(Oc3ncnc4c3cc(cc34)OCO3)c2)cc1 |
0.582066 |
3.453236 |
4.511770 |
5 |
0.847750 |
| 30 |
 |
[0.7606382978723404] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 31 |
 |
[0.7529880478087649] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 32 |
 |
[0.750388802488336] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 33 |
 |
[0.7491007194244604] |
|
C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.858060 |
| 34 |
 |
[0.7468253968253968] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 35 |
 |
[0.7463414634146341] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 36 |
 |
[0.742714404662781] |
|
Clc1cccc(Nc2ncnc3c2cnn3C[C@@H](C)c2ccccc2F)c1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.793690 |
| 37 |
 |
[0.7383259911894273] |
|
C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.858060 |
| 38 |
 |
[0.7318777292576419] |
|
C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.858060 |
| 39 |
 |
[0.7289272030651341] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 40 |
 |
[0.7289272030651341] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 41 |
 |
[0.7248475609756098] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 42 |
 |
[0.7243346007604563] |
|
Sc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccccc2)cc1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.788643 |
| 43 |
 |
[0.7217235188509874] |
 |
C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.778794 |
| 44 |
 |
[0.7177280550774526] |
 |
Fc1ccc(COc2ncnc3c2cnn3C[C@H](Cl)c2ccc(Br)cc2)cc1F |
0.709527 |
2.560076 |
2.763322 |
4 |
0.846183 |
| 45 |
 |
[0.7112387202625102] |
|
Fc1ccc(COc2ncnc3c2cnn3C[C@H](Cl)c2ccc(Br)cc2)cc1F |
0.709527 |
2.560076 |
2.763322 |
4 |
0.846183 |
| 46 |
 |
[0.7097872340425532] |
|
C[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccccc1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.858060 |
| 47 |
 |
[0.7088607594936709] |
|
C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.778794 |
| 48 |
 |
[0.7088607594936709] |
|
C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.778794 |
| 49 |
 |
[0.7066436583261432] |
 |
Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 |
0.789759 |
3.120557 |
2.191082 |
4 |
0.824512 |
| 50 |
|
[0.7066436583261432] |
|
Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 |
0.789759 |
3.120557 |
2.191082 |
4 |
0.824512 |
| 51 |
 |
[0.7035775127768313] |
|
Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 |
0.789759 |
3.120557 |
2.191082 |
4 |
0.824512 |
| 52 |
 |
[0.687] |
 |
C1ccc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.818496 |
| 53 |
 |
[0.6836065573770492] |
|
Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 |
0.789759 |
3.120557 |
2.191082 |
4 |
0.824512 |
| 54 |
 |
[0.6825795644891123] |
|
Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 |
0.789759 |
3.120557 |
2.191082 |
4 |
0.824512 |
| 55 |
 |
[0.6795162509448224] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 56 |
 |
[0.6730575176589304] |
|
C1ccc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.818496 |
| 57 |
|
[0.6730575176589304] |
|
C1ccc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.818496 |
| 58 |
 |
[0.6618819776714514] |
|
Clc1cccc(-c2cn(-c3ccccc3)c3ncnc(O)c23)c1 |
0.789759 |
3.120557 |
2.191082 |
4 |
0.824512 |
| 59 |
 |
[0.6614420062695925] |
 |
COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.828369 |
| 60 |
 |
[0.6448345712356516] |
 |
COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.791833 |
| 61 |
 |
[0.634527687296417] |
|
COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.791833 |
| 62 |
 |
[0.6310452418096724] |
|
COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.828369 |
| 63 |
 |
[0.6270523846755277] |
 |
CC(C)c1nc(Nc2cccc(C)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.771524 |
| 64 |
 |
[0.6256938937351308] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 65 |
 |
[0.6236559139784946] |
 |
COC(=O)CN1CC(Cn2cc(-c3cccc(O)c3)c3c(N)nccc32)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.822500 |
| 66 |
 |
[0.6208791208791209] |
|
COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.828369 |
| 67 |
 |
[0.6201427438540841] |
|
Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.800810 |
| 68 |
 |
[0.59734219269103] |
|
COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.791833 |
| 69 |
 |
[0.5907894736842105] |
 |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1CNC(C)c1 |
0.837081 |
4.329537 |
2.430174 |
5 |
0.773214 |
| 70 |
 |
[0.582089552238806] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 71 |
 |
[0.5786993402450519] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 72 |
 |
[0.5786314525810324] |
 |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cc2ccccc2nc1 |
0.801881 |
4.739956 |
1.893492 |
4 |
0.736596 |
| 73 |
 |
[0.5759625390218522] |
 |
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 74 |
 |
[0.5752636625119847] |
|
Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 |
0.648843 |
2.528773 |
3.556390 |
4 |
0.786036 |
| 75 |
 |
[0.5751724137931035] |
 |
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 76 |
 |
[0.5750174459176552] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 77 |
 |
[0.5745276417074877] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 78 |
 |
[0.5737451737451738] |
|
COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.828369 |
| 79 |
 |
[0.5727611940298507] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 80 |
 |
[0.5720620842572062] |
 |
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 81 |
 |
[0.5718270571827058] |
|
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 82 |
 |
[0.5711592836946278] |
 |
COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 |
0.836239 |
3.357318 |
2.011011 |
4 |
0.800881 |
| 83 |
 |
[0.5710332103321033] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 84 |
 |
[0.568738229755179] |
|
Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 |
0.648843 |
2.528773 |
3.556390 |
4 |
0.786036 |
| 85 |
 |
[0.5677731673582296] |
|
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 86 |
 |
[0.5652173913043478] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 87 |
 |
[0.5645896656534954] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 88 |
 |
[0.563858695652174] |
|
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 89 |
 |
[0.5630550621669627] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 90 |
 |
[0.5626666666666666] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 91 |
 |
[0.5624548736462094] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 92 |
|
[0.5624548736462094] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 93 |
 |
[0.5609756097560976] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 94 |
|
[0.5609756097560976] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 95 |
|
[0.5609756097560976] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 96 |
 |
[0.5608888888888889] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 97 |
 |
[0.5604311008468053] |
|
COc1cccc(-c2cn(C3CCCC3)c3nncc(N)c23)c1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.828369 |
| 98 |
 |
[0.5578571428571428] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 99 |
 |
[0.5572052401746724] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 100 |
 |
[0.5553956834532374] |
|
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 101 |
 |
[0.5546666666666666] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 102 |
 |
[0.5541158536585366] |
|
CC(C)c1nc(Nc2cccc(C)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.771524 |
| 103 |
 |
[0.5540641312453393] |
|
Clc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.812670 |
2.803140 |
2.415127 |
4 |
0.800810 |
| 104 |
 |
[0.55394641564084] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 105 |
 |
[0.5538132573057734] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 106 |
|
[0.5538132573057734] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 107 |
 |
[0.5517241379310345] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 108 |
 |
[0.5497335701598579] |
|
COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 |
0.836239 |
3.357318 |
2.011011 |
4 |
0.800881 |
| 109 |
 |
[0.5487012987012987] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 110 |
 |
[0.5485008818342152] |
|
COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 |
0.836239 |
3.357318 |
2.011011 |
4 |
0.800881 |
| 111 |
 |
[0.5482587064676617] |
 |
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 |
0.718099 |
4.269790 |
-0.023583 |
4 |
0.763474 |
| 112 |
 |
[0.5470588235294118] |
|
CC(C)c1nc(Nc2cccc(C)c2)c2cnn(C[C@@H](C)c3ccccc3)c2n1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.771524 |
| 113 |
 |
[0.5459227467811159] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 114 |
 |
[0.5431773236651285] |
|
Nc1cccc(-c2nc(SC3CCCC3)nc3c2cnn3C[C@@H](Cl)c2ccccc2)c1 |
0.693247 |
2.498708 |
3.629723 |
5 |
0.805611 |
| 115 |
 |
[0.5430711610486891] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 116 |
 |
[0.5412221144519883] |
|
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 |
0.718099 |
4.269790 |
-0.023583 |
4 |
0.763474 |
| 117 |
 |
[0.5409219190968956] |
|
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 |
0.718099 |
4.269790 |
-0.023583 |
4 |
0.763474 |
| 118 |
 |
[0.540133779264214] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 119 |
 |
[0.5398981324278438] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 120 |
 |
[0.5394853593611357] |
|
Fc1cccc(Nc2ncnc3n[nH]c(Nc4cccc(Cl)c4)c23)c1 |
0.648843 |
2.528773 |
3.556390 |
4 |
0.786036 |
| 121 |
 |
[0.5391737891737892] |
|
COC(=O)CN1CC(Cn2cc(-c3cccc(O)c3)c3c(N)nccc32)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.822500 |
| 122 |
 |
[0.5380997177798683] |
|
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 |
0.718099 |
4.269790 |
-0.023583 |
4 |
0.763474 |
| 123 |
 |
[0.5364751452550033] |
 |
COc1cccc(-c2c(O[C@H]3CCN(C(N)=O)CC3)c3ncnc(O)c32)c1 |
0.528532 |
2.861050 |
5.353921 |
4 |
0.767083 |
| 124 |
 |
[0.5336538461538461] |
|
CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(O)cc1 |
0.718099 |
4.269790 |
-0.023583 |
4 |
0.763474 |
| 125 |
 |
[0.529567519858782] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 126 |
 |
[0.5278900565885206] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 127 |
 |
[0.5267341040462428] |
|
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 128 |
 |
[0.5263157894736842] |
|
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 129 |
 |
[0.5255354200988468] |
|
COc1ccc(-c2cnc(-c3ccccc3F)c3cncn23)cc1 |
0.836239 |
3.357318 |
2.011011 |
4 |
0.800881 |
| 130 |
 |
[0.5247895229186156] |
 |
Cl(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)c(F)cc1 |
0.802754 |
4.453978 |
1.994952 |
4 |
0.757125 |
| 131 |
 |
[0.5245641838351822] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 132 |
 |
[0.5220913107511046] |
|
COC(=O)CN1CC(Cn2cc(-c3cccc(O)c3)c3c(N)nccc32)CC1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.822500 |
| 133 |
 |
[0.5215243472124206] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 134 |
 |
[0.5202808112324493] |
 |
CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 |
0.821471 |
2.730201 |
2.924359 |
4 |
0.823833 |
| 135 |
 |
[0.5196078431372549] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 136 |
 |
[0.5194805194805194] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 137 |
 |
[0.5179240235420011] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 138 |
 |
[0.5161821173889194] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 139 |
 |
[0.5140237324703344] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 140 |
 |
[0.5136157337367625] |
|
CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 |
0.821471 |
2.730201 |
2.924359 |
4 |
0.823833 |
| 141 |
 |
[0.5082508250825083] |
 |
C1ccccc(C)c1Oc1cc(C)c2nc(NC(=O)c3ccccc3)nnc2c1 |
0.693247 |
2.498708 |
3.629723 |
4 |
0.794857 |
| 142 |
 |
[0.4991624790619765] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 143 |
 |
[0.4991587212563096] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 144 |
 |
[0.49305169538632576] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 145 |
 |
[0.49029126213592233] |
|
CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 |
0.821471 |
2.730201 |
2.924359 |
4 |
0.823833 |
| 146 |
 |
[0.4859887910328263] |
|
CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 |
0.821471 |
2.730201 |
2.924359 |
4 |
0.823833 |
| 147 |
 |
[0.48321408915795266] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 148 |
 |
[0.4821981424148607] |
|
CC(C)(C)OC(=O)Oc1ccc(-c2[nH]nc3ncnc(-c4cccc(Cl)c4)c23)cc1 |
0.821471 |
2.730201 |
2.924359 |
4 |
0.823833 |
| 149 |
 |
[0.4817880794701987] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 150 |
 |
[0.4811946902654867] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 151 |
 |
[0.48011363636363635] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 152 |
 |
[0.47988505747126436] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 153 |
 |
[0.4714285714285714] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 154 |
 |
[0.47091800981079185] |
|
C(CC)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)nncc21 |
0.518739 |
2.583386 |
5.711228 |
4 |
0.891891 |
| 155 |
 |
[0.4668141592920354] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 156 |
 |
[0.4626038781163435] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 157 |
 |
[0.46102819237147596] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 158 |
 |
[0.46092307692307694] |
|
COc1ccc(-c2cn([C@H]3CNC(C(=O)OC(C)(C)C)C3)c3ncoc(=O)c23)cc1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.791833 |
| 159 |
 |
[0.45710627400768244] |
 |
CCOC(=O)C[C@@H]1C[C@@H](c2cc(-c3ccc(F)cc3)c3c(=O)ncc3n2)C1=O |
0.814616 |
2.897929 |
3.830811 |
4 |
0.733397 |
| 160 |
 |
[0.45419211549139366] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 161 |
 |
[0.45396600566572237] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 162 |
 |
[0.4515905947441217] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 163 |
 |
[0.4500998003992016] |
 |
Cl(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ccnc4ccccc34)cc2)c(F)cc1 |
0.522453 |
2.355392 |
5.398832 |
4 |
0.845766 |
| 164 |
 |
[0.4477498093058734] |
|
C[C@@H](Cn1ncc2c(N3CCCCl3)ncnc21)c1ccccc1 |
0.618172 |
2.645624 |
3.611880 |
4 |
0.778794 |
| 165 |
 |
[0.44202389318341534] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 166 |
 |
[0.43993231810490696] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 167 |
 |
[0.43495475113122173] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 168 |
 |
[0.43478260869565216] |
 |
OCC(Nc1cccc(/c2nccc(-c3cccnc3)n2)c1)c1cccs1 |
0.582066 |
3.453236 |
4.511770 |
4 |
0.869905 |
| 169 |
 |
[0.4338807260155575] |
|
c1ccc(-c2cccc(Oc3ncnc4c3cc(cc34)OCO3)c2)cc1 |
0.582066 |
3.453236 |
4.511770 |
5 |
0.847750 |
| 170 |
 |
[0.4214939024390244] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 171 |
 |
[0.4146825396825397] |
|
CCOC(=O)C[C@@H]1C[C@@H](c2cc(-c3ccc(F)cc3)c3c(=O)ncc3n2)C1=O |
0.814616 |
2.897929 |
3.830811 |
4 |
0.733397 |
| 172 |
 |
[0.4095052083333333] |
|
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1CNC(C)c1 |
0.837081 |
4.329537 |
2.430174 |
5 |
0.773214 |
| 173 |
 |
[0.40523338048090524] |
 |
COc1cc(C2=C(c3cn(C(=O)NCc(F)cc4ccccc43)C)C2=O)cc(OC)c1OC |
0.618172 |
2.645624 |
3.611880 |
4 |
0.774782 |
| 174 |
 |
[0.4028011204481793] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 175 |
 |
[0.39980059820538383] |
 |
Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1Nc1nc2ccccc2nc1 |
0.520232 |
2.229788 |
3.986566 |
4 |
0.818238 |
| 176 |
 |
[0.39151943462897526] |
|
COc1cc(C2=C(c3cn(C(=O)NCc(F)cc4ccccc43)C)C2=O)cc(OC)c1OC |
0.618172 |
2.645624 |
3.611880 |
4 |
0.774782 |
| 177 |
 |
[0.3749271137026239] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 178 |
 |
[0.369281045751634] |
 |
COc1ccc2c(N[C@@H]3C[C@H]3c3ccccc3)c(C#N)ccc2c1 |
0.693247 |
2.498708 |
3.629723 |
4 |
0.772905 |
| 179 |
 |
[0.3687031082529475] |
|
COc1ccc2c(NC[C@H]3C[C@H]3c3ccccc3)c(C#N)cnc2c1 |
0.709527 |
2.560076 |
2.763322 |
4 |
0.790969 |
| 180 |
 |
[0.36623748211731044] |
|
COc1ccccc1Nc1ccc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1 |
0.773249 |
2.760402 |
2.523284 |
4 |
0.821857 |
| 181 |
 |
[0.3437738731856379] |
 |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1nc2ccccc2c1=C |
0.814616 |
2.897929 |
3.830811 |
4 |
0.746365 |
| 182 |
 |
[0.3431603773584906] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 183 |
 |
[0.3431516936671576] |
 |
COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)c4cccc(Cl)c4C(F)(F)F)c3)cs2)cc1 |
0.814616 |
2.897929 |
3.830811 |
4 |
0.744310 |
| 184 |
 |
[0.34279475982532753] |
 |
COc1ccc(Cl)c(-c2ncnc3cc(OC(N4C)CC4)cc(OC(C)C)c23)n1 |
0.710142 |
2.759610 |
3.436126 |
4 |
0.773833 |
| 185 |
 |
[0.3385345997286296] |
 |
COc1ccc(NC(C=O)Oc2c(C)cccc2C)c2c1ccncc1cccn12 |
0.563628 |
3.441104 |
4.745130 |
4 |
0.822733 |
| 186 |
 |
[0.33811475409836067] |
 |
Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1-c1nc2ccccc2n1-c1cc(O)n1 |
0.821471 |
2.730201 |
2.924359 |
5 |
0.800890 |
| 187 |
 |
[0.3367756741250717] |
|
Cn1c(C)c2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3nc2c2C(=O)n2=C1 |
0.563628 |
3.441104 |
4.745130 |
5 |
0.732357 |
| 188 |
 |
[0.32419465387251545] |
 |
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2ccccc2n1-c1CNC(C)C1 |
0.814616 |
2.897929 |
3.830811 |
5 |
0.804286 |
| 189 |
 |
[0.3068340306834031] |
|
Cc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1-c1nc2ccccc2n1-c1cc(O)n1 |
0.821471 |
2.730201 |
2.924359 |
5 |
0.800890 |
| 190 |
 |
[0.3055555555555556] |
|
C1ccccc(C)c1Oc1cc(C)c2nc(NC(=O)c3ccccc3)nnc2c1 |
0.693247 |
2.498708 |
3.629723 |
4 |
0.794857 |